Molecule

ID:29226

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂ClNO₂
Molecular Mass
319.82578
Exact Mass
319.13390663
Charge
0
InChI
InChI=1S/C18H22ClNO2/c1-3-21-9-10-22-17-6-4-5-15(11-17)13-20-18-12-16(19)8-7-14(18)2/h4-8,11-12,20H,3,9-10,13H2,1-2H3
InChIKey
MWDMCYPGYSEKBA-UHFFFAOYSA-N
Canonic Smiles
CCOCCOc1cccc(c1)CNc1cc(Cl)ccc1C
Isomeric Smiles
c1(NCc2cc(OCCOCC)ccc2)cc(ccc1C)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.437253
LogD (pH = 7.4)
4.4400883
Log P
4.4401245
Molar Refractivity
92.9657
Polarizability
35.257133
Polar Surface Area
30.49
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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